3-methyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 386568
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N(CC2OCCC2)C/C=C/c2ccccc2)onc(c1)C
• Canonical SMILES: Cc1noc(c1)C(=O)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-15-13-18(24-20-15)19(22)21(14-17-10-6-12-23-17)11-5-9-16-7-3-2-4-8-16/h2-5,7-9,13,17H,6,10-12,14H2,1H3/b9-5+
• InChIKey: IZFQXZMMBWFLNN-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-methyl-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]-1,2-oxazole-5-carboxamide
• 别名: 3-methyl-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)isoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4401317
• LogD (pH = 7.4): 2.4401329
• Log P: 2.4401329
• 摩尔折射率: 94.0267 cm^3
• 极化性: 35.04092 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.42
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6